GENERAL INFO

Title: 000086422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 N 5 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2432.25040889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5628 6.0230 5.1342 9.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1835 -158.6731 -184.3949 -10.0733 6.8208 -6.6094

JOB |

Energies

Energy Value Units
SCF Done: -2432.25045090 Eh
Zero-point correction 0.262850 Eh
Thermal correction to Energy 0.289190 Eh
Thermal correction to Enthalpy 0.290134 Eh
Thermal correction to Gibbs Free Energy 0.203665 Eh
Sum of electronic and zero-point Energies -2431.987601 Eh
Sum of electronic and thermal Energies -2431.961261 Eh
Sum of electronic and thermal Enthalpies -2431.960317 Eh
Sum of electronic and thermal Free Energies -2432.046786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7080 5.7453 -4.2282 9.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8523 -161.3092 -180.9228 2.5219 8.4801 7.0238

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